(1R,5R,7S)-5-bromo-7-methyl-3-trityl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene

C28H26BrNO — CID 132597902

IUPAC(1R,5R,7S)-5-bromo-7-methyl-3-trityl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene
SMILESC[C@@]12C=C[C@]3(CN(C(c4ccccc4)(c4ccccc4)c4ccccc4)C[C@]3(Br)C1)O2
InChIInChI=1S/C28H26BrNO/c1-25-17-18-27(31-25)21-30(20-26(27,29)19-25)28(22-11-5-2-6-12-22,23-13-7-3-8-14-23)24-15-9-4-10-16-24/h2-18H,19-21H2,1H3/t25-,26-,27-/m1/s1
InChIKeyOSDXZGKCUXYLBB-ZONZVBGPSA-N
MW472.43 g/mol
LogP5.92
Rot. Bonds4

About (1R,5R,7S)-5-bromo-7-methyl-3-trityl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene

(1R,5R,7S)-5-bromo-7-methyl-3-trityl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene (PubChem CID 132597902) has the molecular formula C28H26BrNO and a molecular weight of 472.43 g/mol. Its IUPAC name is (1R,5R,7S)-5-bromo-7-methyl-3-trityl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene.

Molecular Properties

Compound Name(1R,5R,7S)-5-bromo-7-methyl-3-trityl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene
PubChem CID132597902
Molecular FormulaC28H26BrNO
Molecular Weight472.43 g/mol
Exact Mass471.12
IUPAC Name(1R,5R,7S)-5-bromo-7-methyl-3-trityl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene
SMILESC[C@@]12C=C[C@]3(CN(C(c4ccccc4)(c4ccccc4)c4ccccc4)C[C@]3(Br)C1)O2
InChIInChI=1S/C28H26BrNO/c1-25-17-18-27(31-25)21-30(20-26(27,29)19-25)28(22-11-5-2-6-12-22,23-13-7-3-8-14-23)24-15-9-4-10-16-24/h2-18H,19-21H2,1H3/t25-,26-,27-/m1/s1
InChIKeyOSDXZGKCUXYLBB-ZONZVBGPSA-N
XLogP5.92
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.43
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

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CID 11472931
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(1R,6R,8S)-3-trityl-11-oxa-3-azatricyclo[6.2.1.01,6]undec-9-ene
CID 132509890
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CID 101161183
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CID 118534551
4-[(4-methoxyphenyl)-diphenylmethyl]morpholine
CID 70697309
1-(1-tritylpiperidin-4-yl)propan-2-one
CID 20685215
2-(1-tritylpiperidin-3-ylidene)ethanol
CID 141119330
1-tritylazetidine-3-carboxylic acid
CID 53445406
[4-(2,2-difluoro-2-phenylethyl)-6,6-dimethylmorpholin-2-yl]methanol
CID 114779852
(1R)-1-[2-(2,2,6,6-tetramethylmorpholin-4-yl)phenyl]ethanol
CID 102744671

Frequently Asked Questions

What is the IUPAC name of (1R,5R,7S)-5-bromo-7-methyl-3-trityl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene?
The IUPAC name of (1R,5R,7S)-5-bromo-7-methyl-3-trityl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene (CID 132597902) is (1R,5R,7S)-5-bromo-7-methyl-3-trityl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene.
What is the SMILES notation for (1R,5R,7S)-5-bromo-7-methyl-3-trityl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene?
The canonical SMILES for (1R,5R,7S)-5-bromo-7-methyl-3-trityl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene is C[C@@]12C=C[C@]3(CN(C(c4ccccc4)(c4ccccc4)c4ccccc4)C[C@]3(Br)C1)O2.
What is the InChIKey of (1R,5R,7S)-5-bromo-7-methyl-3-trityl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene?
The InChIKey is OSDXZGKCUXYLBB-ZONZVBGPSA-N. The full InChI is InChI=1S/C28H26BrNO/c1-25-17-18-27(31-25)21-30(20-26(27,29)19-25)28(22-11-5-2-6-12-22,23-13-7-3-8-14-23)24-15-9-4-10-16-24/h2-18H,19-21H2,1H3/t25-,26-,27-/m1/s1.
What are the key properties of (1R,5R,7S)-5-bromo-7-methyl-3-trityl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene?
(1R,5R,7S)-5-bromo-7-methyl-3-trityl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene has a molecular weight of 472.43 g/mol, XLogP of 5.92, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,7S)-5-bromo-7-methyl-3-trityl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene is sourced from PubChem (CID 132597902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).